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Vibrational spectra of pyrazole and deuterium‐substituted analogues
Author(s) -
Majoube Michel
Publication year - 1989
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250200110
Subject(s) - raman spectroscopy , deuterium , chemistry , valence (chemistry) , spectral line , force constant , normal mode , infrared spectroscopy , computational chemistry , crystallite , vapor phase , molecular vibration , aqueous solution , crystallography , molecule , molecular physics , analytical chemistry (journal) , vibration , atomic physics , thermodynamics , organic chemistry , physics , quantum mechanics
Accurate vibrational frequencies are reported for pyrazole and for seven N ‐ and C ‐deuterated analogues from FT‐IR spectra for the vapour phase at room temperature, diluted CCl 4 solutions and polycrystalline solids and from Raman spectra in aqueous solutions. Several frequencies are reported for fundamentals not previously observed in the vapour phase in particular. Assignments were carried out by performing a normal coordinate analysis for in‐plane and out‐of‐plane modes, using either Urey–Bradley or general valence force fields. Great care was taken to determine a refined force constant set which agrees as far as possible with observed isotopic shifts. A detailed description of all the normal modes and atomic displacements for in‐plane modes is given.